ChemSpider 2D Image | 2-[Cyclopropyl(2-fluorobenzyl)amino]-1-[4-(4-fluorophenyl)-1-piperazinyl]ethanone | C22H25F2N3O

2-[Cyclopropyl(2-fluorobenzyl)amino]-1-[4-(4-fluorophenyl)-1-piperazinyl]ethanone

  • Molecular FormulaC22H25F2N3O
  • Average mass385.450 Da
  • Monoisotopic mass385.196564 Da
  • ChemSpider ID11131470

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-[Cyclopropyl(2-fluorbenzyl)amino]-1-[4-(4-fluorphenyl)-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
2-[Cyclopropyl(2-fluorobenzyl)amino]-1-[4-(4-fluorophenyl)-1-piperazinyl]ethanone [ACD/IUPAC Name]
2-[Cyclopropyl(2-fluorobenzyl)amino]-1-[4-(4-fluorophényl)-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[cyclopropyl[(2-fluorophenyl)methyl]amino]-1-[4-(4-fluorophenyl)-1-piperazinyl]- [ACD/Index Name]
2-{CYCLOPROPYL[(2-FLUOROPHENYL)METHYL]AMINO}-1-[4-(4-FLUOROPHENYL)PIPERAZIN-1-YL]ETHAN-1-ONE
2-{CYCLOPROPYL[(2-FLUOROPHENYL)METHYL]AMINO}-1-[4-(4-FLUOROPHENYL)PIPERAZIN-1-YL]ETHANONE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 543.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 282.3±30.1 °C
Index of Refraction: 1.618
Molar Refractivity: 105.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 94.31
ACD/KOC (pH 5.5): 695.08
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 231.13
ACD/KOC (pH 7.4): 1703.51
Polar Surface Area: 27 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 301.7±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-009  (Modified Grain method)
    Subcooled liquid VP: 1.44E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.396
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  444.15 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.445E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -11.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2563
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9697  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9480  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2526
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3069
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.92E-005 Pa (1.44E-007 mm Hg)
  Log Koa (Koawin est  ): 15.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  1.06E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.849 
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.0348 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.713 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.988E+004
      Log Koc:  4.698 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.182 (BCF = 152)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.708E+010  hours   (1.545E+009 days)
    Half-Life from Model Lake : 4.045E+011  hours   (1.685E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.89e-007       1.43         1000       
   Water     4.37            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.926           3.89e+004    0          
     Persistence Time: 7.88e+003 hr

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